Compound Detail
CHEMBL3984716
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Cc1nc(C(C)Nc2nccc(N3C(=O)OCC3[C@H](C)O)n2)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3984716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USESWMZOECWBKB-BBBYJDLNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
5.02
ALogP
9
HBA
2
HBD
113.4
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 5.0 | nM | 8.3 | LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... | - |
Data from ChEMBL 36 via Core Engine